| Quantity |
Value |
| Route |
#N CIS=(NStates=10)/3-21G |
| Stoichiometry |
C20H28O |
| Symmetry |
C1 |
| Basis |
3-21G |
| HF Energy |
-843.312191160 Hartree |
| MP2 Energy |
-845.31691480767 Hartree |
| Excitation Energy |
3.6367 eV |
| Excited State Energy |
-843.178544967595 Hartree |
| Rotational Constants |
| Constant |
Frequency (GHz) |
Frequency (cm-1) |
| a |
.5612951 |
0.01872278922 |
| b |
.0969659 |
0.00323443427 |
| c |
.0933878 |
0.00311508170 |
|
|
| Dipole Moment |
| 5.0665 Debye |
 |
|
| Partial Charges |
| Atom |
Symbol |
Charge |
|
| 1 |
C |
-.329116 |
| 2 |
C |
-.405593 |
| 3 |
C |
-.406824 |
| 4 |
C |
-.023648 |
| 5 |
C |
.032474 |
| 6 |
C |
-.292508 |
| 7 |
C |
-.496236 |
| 8 |
H |
.197033 |
| 9 |
C |
-.499093 |
| 10 |
H |
.185132 |
| 11 |
C |
-.581181 |
| 12 |
H |
.191829 |
| 13 |
C |
-.202464 |
| 14 |
C |
-.213376 |
| 15 |
C |
-.293587 |
| 16 |
C |
-.166250 |
| 17 |
C |
-.241636 |
| 18 |
C |
-.161403 |
| 19 |
C |
-.155925 |
| 20 |
C |
-.265916 |
| 21 |
C |
.192927 |
| 22 |
O |
-.512219 |
| 23 |
C |
-.594216 |
| 24 |
H |
.216481 |
| 25 |
C |
-.628037 |
| 26 |
H |
.220073 |
| 27 |
H |
.202855 |
| 28 |
H |
.194770 |
| 29 |
H |
.205458 |
| 30 |
H |
.199406 |
| 31 |
H |
.205619 |
| 32 |
H |
.209804 |
| 33 |
H |
.188227 |
| 34 |
H |
.183844 |
| 35 |
H |
.188609 |
| 36 |
H |
.203995 |
| 37 |
H |
.200832 |
| 38 |
H |
.217179 |
| 39 |
H |
.267314 |
| 40 |
H |
.380237 |
| 41 |
H |
.224672 |
| 42 |
H |
.225542 |
| 43 |
H |
.232491 |
| 44 |
H |
.316864 |
| 45 |
H |
.261276 |
| 46 |
H |
.221811 |
| 47 |
H |
.222755 |
| 48 |
H |
.233139 |
| 49 |
H |
.246580 |
|
|
| Excited States |
|
| Server |
mac-server.chem.upenn.edu (22789) |
| CPU time |
6468.3 sec |
| Quote |
AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS
IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD
NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. |